3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine

C15H18N2O4 — CID 170878699

IUPAC3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine
SMILESCc1cc(OCc2ccc(CCCN)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-11-9-13(6-7-15(11)17(18)19)20-10-14-5-4-12(21-14)3-2-8-16/h4-7,9H,2-3,8,10,16H2,1H3
InChIKeyHLBKCROHVRCLIA-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.97
Rot. Bonds7

About 3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine

3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine (PubChem CID 170878699) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine
PubChem CID170878699
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine
SMILESCc1cc(OCc2ccc(CCCN)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-11-9-13(6-7-15(11)17(18)19)20-10-14-5-4-12(21-14)3-2-8-16/h4-7,9H,2-3,8,10,16H2,1H3
InChIKeyHLBKCROHVRCLIA-UHFFFAOYSA-N
XLogP2.97
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde
CID 843215
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559056
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557303
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
N-[2-(diethylamino)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461738
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]propan-1-amine
CID 170878748
N-(1,3-dimethylpyrazol-4-yl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346174
5-[(3-methyl-4-nitrophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)furan-2-carboxamide
CID 19332346
N-(2-benzoyl-4-chlorophenyl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461569

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine?
The IUPAC name of 3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine (CID 170878699) is 3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine is Cc1cc(OCc2ccc(CCCN)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine?
The InChIKey is HLBKCROHVRCLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-11-9-13(6-7-15(11)17(18)19)20-10-14-5-4-12(21-14)3-2-8-16/h4-7,9H,2-3,8,10,16H2,1H3.
What are the key properties of 3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine?
3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine has a molecular weight of 290.32 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine is sourced from PubChem (CID 170878699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).